<div dir="ltr">Dear Tomas,<div> </div><div> Can you please elaborate how to know a', b' and c' (the final lattice parameters) from a unit cell volume optimization with a:b:c = constant (where a, b, c are initial lattice parameters) ?<br></div><div><br></div><div>with regards,</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 12 Jun 2020 at 17:15, Tomas Kana <<a href="mailto:kana@seznam.cz">kana@seznam.cz</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Shamik,<br>
Ok, I undestand your point. <br>
But anyway, I think, that the problem comes <br>
from your equation. <br>
If you want to relax c/a with constant volume and <br>
constant b/a then I would prefer these eqations:<br>
original c/a = cAoriginal<br>
b/a = bAconstant<br>
new c/a = cAnew <br>
<br>
original volume a*b*c <br>
new volume (the same as original) <br>
aNew * bNew * cNew = <br>
aNew * (aNew * bAConstant) * (aNew * cAnew) = <br>
aNew^3 * bAConsant*cAnew = original volume<br>
You choose your desired cAnew and know0 bAconstant <br>
and the original volume. <br>
In this way, you obtain the aNew and it is easy to <br>
obtain bNew and cNew then. But I still do not understand the <br>
parameter x in your eqation. <br>
Maybe this could be the source of your error? <br>
Hope this helps<br>
Tomas <br>
<br>
Dear Tomas,<br>
<br>
I am sorry to say that you have misunderstood my equation. I have used abcx^3 = a'b'c' where a', b' and c' are the new lattice parameters & not the old a,b,c !!! :)<br>
<br>
<br>
with regards,<br>
<br>
<br>
On Fri, 12 Jun 2020 at 16:31, Tomas Kana <<a href="mailto:kana@seznam.cz" target="_blank">kana@seznam.cz</a>> wrote:<br>
<br>
Dear Shamik, <br>
<br>
<br>
<br>
If you want to keep a constant volume and <br>
<br>
you use the equation <br>
<br>
abcx^3 = 332.934 = abc then only one solution is possible: <br>
<br>
x = 1. ax = a, bx = b cx = c. <br>
<br>
Your equation does not make sense to me....<br>
<br>
With best regards <br>
<br>
Tomas Kana <br>
<br>
<br>
<br>
<br>
<br>
where a, b, c are the initial lattice parameters. From that equation I have found the value of x & then finally multiply x with each lattice parameters to get new lattice parameters as a* = ax, b*=bx & c*=cx & then put<br>
<br>
<br>
<br>
<br>
<br>
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Datum: 12. 6. 2020 10:05:37<br>
<br>
<br>
<br>
Předmět: Re: [Wien] Volume has changed during running optimization of c/a<br>
<br>
with constant volume & b/a<br>
<br>
<br>
<br>
No, I have created a new directory for c/a optimization. I have done the followings,<br>
<br>
<br>
<br>
abcx^3 = 332.934 where a, b, c are the initial lattice parameters. From that equation I have found the value of x & then finally multiply x with each lattice parameters to get new lattice parameters as a* = ax, b*=bx & c*=cx & then put<br>
<br>
<br>
<br>
a*, <br>
<br>
<br>
<br>
b* & c* as new inputs for c/a optimization with constant volume in a new directory.<br>
<br>
<br>
<br>
<br>
<br>
with regards, <br>
<br>
<br>
<br>
<br>
<br>
On Fri, 12 Jun 2020 at 13:23, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>> wrote:<br>
<br>
<br>
<br>
How did you do:<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
"putting the lattice parameters as input for c/a optimization" ???<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
If you continue in the previous directory, do you realize that there is <br>
<br>
<br>
<br>
a case_initial.struct which, if present, is taken a "base struct file".<br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
Am 12.06.2020 um 04:12 schrieb shamik chakrabarti:<br>
<br>
<br>
<br>
> Dear wien2k users,<br>
<br>
<br>
<br>
> <br>
<br>
<br>
<br>
> I am running wien2k 19.1. I have started c/a optimization <br>
<br>
<br>
<br>
> with constant volume and b/a for an ABO4 compound. From volume <br>
<br>
<br>
<br>
> optimization with a:b:c=constant I have obtained an unit cell volume of <br>
<br>
<br>
<br>
> 332.934 Ang^3. While after calculation of lattice parameters and putting <br>
<br>
<br>
<br>
> the lattice parameters as input for c/a optimization with *constant <br>
<br>
<br>
<br>
> volume* & b/a, the printed unit cell volume is coming as 312.8004 Ang^3.<br>
<br>
<br>
<br>
> <br>
<br>
<br>
<br>
> Where I am doing wrong?<br>
<br>
<br>
<br>
> <br>
<br>
<br>
<br>
> Thanks in advance.<br>
<br>
<br>
<br>
> <br>
<br>
<br>
<br>
> with regards,<br>
<br>
<br>
<br>
> -- <br>
<br>
<br>
<br>
> Dr. Shamik Chakrabarti<br>
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> Bihar, India<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>